REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zgg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIIFVCTGN TCRSPMAEAL FKSIAEREGL NVNVRSAGVF ASPNGKATPH DATA SEQUENCE AVEALFEKHI ALNHVSSPLT EELMESADLV LAMTHQHKQI IASQFGRYRD DATA SEQUENCE KVFTLKEYVT GSHGDVLDPF GGSIDIYKQT RDELEELLRQ LAKQLKKDRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.459 4.480 -0.035 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 D N 6.541 126.900 120.400 -0.068 0.000 2.863 2 D HA 0.641 5.480 4.640 -0.055 -0.232 0.245 2 D C -1.531 174.676 176.300 -0.155 0.000 1.211 2 D CA -0.735 53.216 54.000 -0.080 0.000 0.888 2 D CB 2.600 43.365 40.800 -0.060 0.000 1.483 2 D HN 0.057 8.375 8.370 -0.087 0.000 0.533 3 I N 4.256 124.701 120.570 -0.208 0.000 2.433 3 I HA 0.447 4.585 4.170 -0.378 -0.195 0.292 3 I C -1.388 174.512 176.117 -0.362 0.000 1.001 3 I CA -1.351 59.717 61.300 -0.387 0.000 1.119 3 I CB 3.151 40.787 38.000 -0.607 0.000 1.289 3 I HN 0.469 8.487 8.210 -0.147 0.104 0.438 4 I N 5.444 125.798 120.570 -0.361 0.000 2.359 4 I HA 0.385 4.690 4.170 -0.127 -0.211 0.284 4 I C -0.744 175.204 176.117 -0.282 0.000 1.018 4 I CA -1.347 59.821 61.300 -0.220 0.000 1.173 4 I CB 1.139 39.071 38.000 -0.114 0.000 1.326 4 I HN 0.480 8.469 8.210 -0.368 0.000 0.462 5 F N 7.948 127.872 119.950 -0.044 0.000 2.443 5 F HA 0.408 5.093 4.527 -0.045 -0.185 0.353 5 F C -0.641 175.151 175.800 -0.014 0.000 1.101 5 F CA 0.180 58.160 58.000 -0.034 0.000 1.226 5 F CB 0.971 39.954 39.000 -0.029 0.000 1.140 5 F HN 0.683 9.021 8.300 0.064 0.000 0.557 6 V N 2.791 122.810 119.914 0.175 0.000 2.733 6 V HA 0.905 5.306 4.120 0.070 -0.239 0.306 6 V C -2.335 173.822 176.094 0.105 0.000 1.084 6 V CA -1.828 60.524 62.300 0.088 0.000 0.905 6 V CB 3.827 35.669 31.823 0.031 0.000 1.010 6 V HN 0.629 8.938 8.190 0.199 0.000 0.424 7 C N 7.947 127.250 119.300 0.005 0.000 3.090 7 C HA 0.786 5.282 4.460 0.060 0.000 0.305 7 C C 1.200 176.022 174.990 -0.281 0.000 1.292 7 C CA -3.388 55.604 59.018 -0.043 0.000 1.482 7 C CB 3.558 31.344 27.740 0.078 0.000 1.897 7 C HN -0.052 8.161 8.230 -0.028 0.000 0.469 8 T N 4.626 118.904 114.554 -0.461 0.000 2.653 8 T HA -0.395 3.723 4.350 -0.386 0.000 0.268 8 T C 0.995 175.621 174.700 -0.122 0.000 1.035 8 T CA 4.473 66.385 62.100 -0.314 0.000 1.154 8 T CB -0.210 68.571 68.868 -0.145 0.000 0.862 8 T HN 0.369 8.360 8.240 -0.415 0.000 0.441 9 G N -2.364 106.346 108.800 -0.150 0.000 3.393 9 G HA2 0.142 4.079 3.960 -0.039 0.000 0.255 9 G HA3 0.142 3.986 3.960 -0.194 0.000 0.255 9 G C -0.250 174.620 174.900 -0.050 0.000 1.097 9 G CA -1.496 43.538 45.100 -0.109 0.000 0.780 9 G HN -0.132 8.035 8.290 -0.205 0.000 0.540 10 N N -0.636 118.039 118.700 -0.041 0.000 2.308 10 N HA -0.509 4.348 4.740 0.001 -0.116 0.217 10 N C 1.218 176.735 175.510 0.011 0.000 0.387 10 N CA 3.442 56.494 53.050 0.004 0.000 4.100 10 N CB -1.435 37.088 38.487 0.061 0.000 0.810 10 N HN 0.403 8.541 8.380 -0.077 0.196 0.245 11 T N -0.410 114.175 114.554 0.052 0.000 2.929 11 T HA -0.274 4.118 4.350 0.069 0.000 0.271 11 T C 1.616 176.435 174.700 0.199 0.000 1.085 11 T CA 3.484 65.656 62.100 0.120 0.000 1.125 11 T CB -0.344 68.640 68.868 0.193 0.000 0.874 11 T HN 0.210 8.400 8.240 0.052 0.081 0.494 12 C N -0.813 118.578 119.300 0.152 0.000 2.403 12 C HA -0.237 4.532 4.460 0.515 0.000 0.277 12 C C 0.457 175.558 174.990 0.186 0.000 1.248 12 C CA 1.881 61.033 59.018 0.222 0.000 1.762 12 C CB -0.299 27.444 27.740 0.005 0.000 2.014 12 C HN -0.223 7.980 8.230 0.020 0.039 0.486 13 R N -4.790 115.769 120.500 0.098 0.000 2.470 13 R HA 0.139 4.535 4.340 0.093 0.000 0.147 13 R C 0.151 176.432 176.300 -0.032 0.000 0.919 13 R CA 0.546 56.677 56.100 0.051 0.000 2.076 13 R CB 1.928 32.243 30.300 0.026 0.000 1.612 13 R HN -0.717 7.573 8.270 0.067 0.020 0.505 14 S N 1.949 117.632 115.700 -0.029 0.000 2.372 14 S HA -0.245 4.181 4.470 -0.073 0.000 0.227 14 S C -0.974 173.518 174.600 -0.180 0.000 1.044 14 S CA 5.587 63.752 58.200 -0.058 0.000 1.050 14 S CB -1.650 61.576 63.200 0.044 0.000 0.901 14 S HN -0.298 8.021 8.310 0.014 0.000 0.447 15 P HA 0.022 4.235 4.420 -0.346 0.000 0.223 15 P C 1.305 178.512 177.300 -0.155 0.000 1.151 15 P CA 2.171 65.073 63.100 -0.330 0.000 0.787 15 P CB -0.035 31.330 31.700 -0.558 0.000 0.788 16 M N -0.941 118.596 119.600 -0.105 0.000 2.086 16 M HA -0.444 4.023 4.480 -0.022 0.000 0.261 16 M C 2.038 178.245 176.300 -0.155 0.000 1.067 16 M CA 4.361 59.623 55.300 -0.064 0.000 1.116 16 M CB -0.657 31.946 32.600 0.006 0.000 1.348 16 M HN -0.227 7.874 8.290 -0.091 0.135 0.407 17 A N -1.395 121.223 122.820 -0.336 0.000 1.930 17 A HA -0.306 3.782 4.320 -0.386 0.000 0.217 17 A C 1.825 179.019 177.584 -0.650 0.000 1.175 17 A CA 3.165 54.809 52.037 -0.655 0.000 0.627 17 A CB -1.206 17.048 19.000 -1.245 0.000 0.815 17 A HN -0.118 7.767 8.150 -0.316 0.076 0.443 18 E N -0.609 119.330 120.200 -0.435 0.000 2.038 18 E HA -0.414 4.118 4.350 0.303 0.000 0.195 18 E C 1.736 178.389 176.600 0.088 0.000 1.000 18 E CA 3.246 59.670 56.400 0.040 0.000 0.803 18 E CB -0.042 29.732 29.700 0.124 0.000 0.750 18 E HN -0.017 8.081 8.360 -0.436 0.000 0.448 19 A N -0.440 122.391 122.820 0.019 0.000 1.898 19 A HA -0.266 4.093 4.320 0.065 0.000 0.216 19 A C 2.266 179.866 177.584 0.027 0.000 1.181 19 A CA 3.262 55.322 52.037 0.038 0.000 0.620 19 A CB -0.480 18.537 19.000 0.028 0.000 0.819 19 A HN -0.148 7.981 8.150 -0.036 0.000 0.442 20 L N -1.673 119.554 121.223 0.006 0.000 2.017 20 L HA -0.396 3.941 4.340 -0.005 0.000 0.208 20 L C 1.929 178.815 176.870 0.026 0.000 1.073 20 L CA 3.111 57.956 54.840 0.009 0.000 0.745 20 L CB -0.163 41.899 42.059 0.004 0.000 0.894 20 L HN 0.071 8.284 8.230 -0.029 0.000 0.432 21 F N -0.327 119.626 119.950 0.006 0.000 2.259 21 F HA -0.427 4.145 4.527 0.075 0.000 0.298 21 F C 1.565 177.417 175.800 0.086 0.000 1.088 21 F CA 3.888 61.940 58.000 0.087 0.000 1.358 21 F CB 0.137 39.274 39.000 0.228 0.000 1.040 21 F HN 0.324 8.621 8.300 0.175 0.109 0.505 22 K N -0.418 120.039 120.400 0.095 0.000 2.032 22 K HA -0.510 3.833 4.320 0.040 0.000 0.209 22 K C 2.395 178.947 176.600 -0.079 0.000 1.048 22 K CA 4.020 60.323 56.287 0.027 0.000 0.927 22 K CB -0.296 32.250 32.500 0.077 0.000 0.712 22 K HN 0.249 8.605 8.250 0.178 0.000 0.441 23 S N 0.230 115.887 115.700 -0.071 0.000 2.368 23 S HA -0.251 4.181 4.470 -0.062 0.000 0.225 23 S C 2.147 176.663 174.600 -0.140 0.000 1.030 23 S CA 4.213 62.364 58.200 -0.081 0.000 0.999 23 S CB -0.116 63.054 63.200 -0.050 0.000 0.844 23 S HN -0.304 7.987 8.310 -0.032 0.000 0.459 24 I N 1.400 121.833 120.570 -0.229 0.000 2.315 24 I HA -0.482 3.584 4.170 -0.173 0.000 0.248 24 I C 1.293 177.190 176.117 -0.366 0.000 1.117 24 I CA 3.774 64.903 61.300 -0.285 0.000 1.404 24 I CB -0.360 37.456 38.000 -0.307 0.000 1.071 24 I HN 0.239 8.205 8.210 -0.231 0.105 0.419 25 A N -0.095 122.410 122.820 -0.526 0.000 1.933 25 A HA -0.346 3.757 4.320 -0.361 0.000 0.218 25 A C 2.093 179.580 177.584 -0.161 0.000 1.175 25 A CA 3.499 55.314 52.037 -0.369 0.000 0.628 25 A CB -1.123 17.694 19.000 -0.305 0.000 0.814 25 A HN 0.484 8.150 8.150 -0.626 0.109 0.444 26 E N -2.418 117.706 120.200 -0.127 0.000 2.106 26 E HA -0.328 3.992 4.350 -0.050 0.000 0.192 26 E C 2.405 178.966 176.600 -0.064 0.000 0.984 26 E CA 2.404 58.762 56.400 -0.070 0.000 0.806 26 E CB 0.003 29.673 29.700 -0.050 0.000 0.750 26 E HN -0.293 7.977 8.360 -0.150 0.000 0.458 27 R N -2.521 117.930 120.500 -0.082 0.000 2.073 27 R HA -0.188 4.126 4.340 -0.044 0.000 0.234 27 R C 2.284 178.552 176.300 -0.054 0.000 1.134 27 R CA 1.663 57.726 56.100 -0.062 0.000 0.952 27 R CB -0.606 29.656 30.300 -0.065 0.000 0.850 27 R HN -0.359 7.768 8.270 -0.109 0.078 0.433 28 E N -3.916 116.240 120.200 -0.072 0.000 2.358 28 E HA 0.049 4.378 4.350 -0.035 0.000 0.195 28 E C 0.930 177.512 176.600 -0.030 0.000 1.010 28 E CA 0.091 56.461 56.400 -0.049 0.000 0.856 28 E CB 0.505 30.170 29.700 -0.060 0.000 0.795 28 E HN -0.043 8.251 8.360 -0.110 0.000 0.504 29 G N -0.376 108.404 108.800 -0.033 0.000 2.176 29 G HA2 -0.446 3.505 3.960 -0.016 0.000 0.252 29 G HA3 -0.446 3.509 3.960 -0.010 0.000 0.252 29 G C -0.247 174.651 174.900 -0.003 0.000 1.024 29 G CA 0.395 45.486 45.100 -0.015 0.000 0.755 29 G HN -0.090 8.043 8.290 -0.050 0.127 0.507 30 L N -1.300 119.920 121.223 -0.006 0.000 2.472 30 L HA -0.030 4.333 4.340 0.039 0.000 0.260 30 L C -0.926 175.967 176.870 0.039 0.000 1.209 30 L CA -0.153 54.705 54.840 0.030 0.000 0.817 30 L CB 0.849 42.943 42.059 0.058 0.000 1.106 30 L HN -0.337 7.858 8.230 -0.035 0.014 0.479 31 N N 1.959 120.695 118.700 0.060 0.000 2.504 31 N HA 0.302 5.073 4.740 0.051 0.000 0.280 31 N C -2.102 173.455 175.510 0.077 0.000 1.052 31 N CA -0.478 52.606 53.050 0.056 0.000 0.887 31 N CB 0.371 38.880 38.487 0.038 0.000 1.323 31 N HN 0.075 8.498 8.380 0.072 0.000 0.509 32 V N -0.765 119.206 119.914 0.094 0.000 3.181 32 V HA 0.579 4.846 4.120 0.070 -0.105 0.307 32 V C -2.143 174.001 176.094 0.083 0.000 1.310 32 V CA -2.681 59.681 62.300 0.103 0.000 1.067 32 V CB 2.789 34.730 31.823 0.198 0.000 1.081 32 V HN 0.074 8.317 8.190 0.087 0.000 0.453 33 N N -0.259 118.478 118.700 0.062 0.000 2.272 33 N HA 0.369 5.160 4.740 0.085 0.000 0.305 33 N C -2.525 173.024 175.510 0.064 0.000 1.103 33 N CA -0.599 52.489 53.050 0.063 0.000 0.791 33 N CB 3.315 41.821 38.487 0.031 0.000 1.356 33 N HN -0.005 8.399 8.380 0.040 0.000 0.486 34 V N -1.746 118.233 119.914 0.109 0.000 2.841 34 V HA 0.886 5.182 4.120 -0.005 -0.179 0.310 34 V C -1.873 174.310 176.094 0.149 0.000 1.090 34 V CA -1.829 60.541 62.300 0.116 0.000 0.930 34 V CB 4.092 36.084 31.823 0.280 0.000 1.014 34 V HN 0.104 8.367 8.190 0.122 0.000 0.425 35 R N 0.585 121.165 120.500 0.134 0.000 2.795 35 R HA 0.688 5.327 4.340 0.237 -0.157 0.268 35 R C -2.049 174.383 176.300 0.221 0.000 1.041 35 R CA -2.046 54.161 56.100 0.178 0.000 0.927 35 R CB 3.049 33.411 30.300 0.104 0.000 1.235 35 R HN 0.928 9.226 8.270 0.047 0.000 0.463 36 S N -0.699 115.160 115.700 0.264 0.000 2.569 36 S HA 1.041 5.834 4.470 0.203 -0.201 0.280 36 S C -1.080 173.638 174.600 0.195 0.000 1.111 36 S CA -1.092 57.239 58.200 0.218 0.000 0.887 36 S CB 3.679 66.931 63.200 0.088 0.000 1.095 36 S HN -0.154 8.372 8.310 0.342 -0.011 0.476 37 A N 0.547 123.441 122.820 0.123 0.000 2.568 37 A HA 0.672 5.186 4.320 0.118 -0.124 0.291 37 A C -2.466 175.138 177.584 0.035 0.000 1.159 37 A CA -1.186 50.902 52.037 0.086 0.000 0.679 37 A CB 3.398 22.433 19.000 0.057 0.000 1.285 37 A HN 0.601 8.815 8.150 0.108 0.000 0.428 38 G N -4.184 104.613 108.800 -0.006 0.000 2.667 38 G HA2 0.443 4.452 3.960 -0.099 0.000 0.298 38 G HA3 0.443 4.389 3.960 -0.056 -0.019 0.298 38 G C 0.107 174.927 174.900 -0.134 0.000 1.377 38 G CA -0.604 44.454 45.100 -0.071 0.000 0.964 38 G HN -0.412 7.880 8.290 0.003 0.000 0.493 39 V N -0.873 118.904 119.914 -0.228 0.000 2.720 39 V HA -0.132 3.746 4.120 -0.403 0.000 0.256 39 V C -0.437 175.238 176.094 -0.698 0.000 1.082 39 V CA 2.167 64.209 62.300 -0.430 0.000 1.101 39 V CB -0.072 31.491 31.823 -0.434 0.000 0.693 39 V HN 0.425 8.470 8.190 -0.242 0.000 0.479 40 F N -3.029 116.850 119.950 -0.119 0.000 2.811 40 F HA 0.227 4.715 4.527 -0.066 0.000 0.342 40 F C -0.826 174.935 175.800 -0.065 0.000 1.203 40 F CA -1.444 56.505 58.000 -0.085 0.000 1.173 40 F CB 0.536 39.481 39.000 -0.091 0.000 1.094 40 F HN -0.065 8.192 8.300 -0.024 0.029 0.510 41 A N 0.070 122.911 122.820 0.036 0.000 2.310 41 A HA 0.047 4.396 4.320 0.048 0.000 0.260 41 A C -1.231 176.377 177.584 0.040 0.000 1.112 41 A CA -0.224 51.835 52.037 0.037 0.000 0.804 41 A CB 1.142 20.158 19.000 0.027 0.000 1.081 41 A HN -0.660 7.360 8.150 -0.032 0.111 0.499 42 S N -2.408 113.319 115.700 0.045 0.000 2.569 42 S HA 0.344 4.832 4.470 0.030 0.000 0.280 42 S C -1.901 172.720 174.600 0.035 0.000 1.111 42 S CA -3.016 55.207 58.200 0.038 0.000 0.887 42 S CB 1.318 64.544 63.200 0.043 0.000 1.095 42 S HN -0.223 8.118 8.310 0.053 0.000 0.476 43 P HA 0.023 4.651 4.420 0.010 -0.202 0.240 43 P C -1.468 175.838 177.300 0.011 0.000 1.186 43 P CA 1.026 64.133 63.100 0.012 0.000 0.755 43 P CB -0.016 31.687 31.700 0.005 0.000 0.870 44 N N -5.784 112.930 118.700 0.023 0.000 2.167 44 N HA 0.010 4.759 4.740 0.015 0.000 0.234 44 N C -0.339 175.194 175.510 0.039 0.000 1.312 44 N CA -0.630 52.434 53.050 0.023 0.000 0.861 44 N CB 0.171 38.669 38.487 0.019 0.000 1.217 44 N HN -0.362 7.918 8.380 0.031 0.119 0.504 45 G N 0.867 109.700 108.800 0.056 0.000 2.572 45 G HA2 0.013 4.018 3.960 0.075 0.000 0.261 45 G HA3 0.013 4.028 3.960 0.092 0.000 0.261 45 G C -1.981 172.975 174.900 0.094 0.000 1.197 45 G CA -0.129 45.019 45.100 0.080 0.000 0.870 45 G HN -0.449 7.874 8.290 0.055 0.000 0.548 46 K N -3.378 117.087 120.400 0.109 0.000 2.578 46 K HA 0.261 4.791 4.320 0.185 -0.100 0.287 46 K C -1.543 175.130 176.600 0.122 0.000 1.010 46 K CA -1.587 54.775 56.287 0.125 0.000 0.889 46 K CB 3.097 35.639 32.500 0.069 0.000 1.514 46 K HN -0.144 8.170 8.250 0.107 0.000 0.424 47 A N 0.874 123.770 122.820 0.126 0.000 2.584 47 A HA -0.160 4.208 4.320 0.081 0.000 0.239 47 A C 0.288 177.883 177.584 0.018 0.000 1.043 47 A CA 1.266 53.349 52.037 0.076 0.000 0.756 47 A CB 0.101 19.144 19.000 0.071 0.000 0.963 47 A HN 0.043 8.292 8.150 0.164 0.000 0.511 48 T N 0.843 115.390 114.554 -0.011 0.000 2.860 48 T HA 0.100 4.407 4.350 -0.072 0.000 0.299 48 T C 0.293 174.870 174.700 -0.204 0.000 1.045 48 T CA -2.132 59.903 62.100 -0.107 0.000 1.071 48 T CB 0.109 68.903 68.868 -0.123 0.000 0.985 48 T HN 0.046 8.300 8.240 0.024 0.000 0.537 49 P HA -0.021 4.293 4.420 -0.177 0.000 0.236 49 P C -0.838 176.289 177.300 -0.288 0.000 1.172 49 P CA 1.611 64.537 63.100 -0.290 0.000 0.759 49 P CB -0.296 31.202 31.700 -0.336 0.000 0.843 50 H N -2.756 116.053 119.070 -0.435 0.000 2.800 50 H HA 0.107 4.477 4.556 -0.311 0.000 0.257 50 H C 1.231 176.141 175.328 -0.697 0.000 0.967 50 H CA 0.535 56.223 56.048 -0.600 0.000 1.192 50 H CB 1.944 31.226 29.762 -0.800 0.000 1.441 50 H HN -0.710 7.165 8.280 -0.537 0.084 0.461 51 A N 1.408 123.821 122.820 -0.677 0.000 1.877 51 A HA -0.200 4.163 4.320 0.071 0.000 0.216 51 A C 1.140 178.711 177.584 -0.021 0.000 1.186 51 A CA 3.531 55.479 52.037 -0.149 0.000 0.620 51 A CB -0.467 18.552 19.000 0.032 0.000 0.822 51 A HN 0.357 8.028 8.150 -0.798 0.000 0.443 52 V N -1.208 118.679 119.914 -0.044 0.000 2.407 52 V HA -0.508 3.641 4.120 0.048 0.000 0.248 52 V C 1.264 177.402 176.094 0.073 0.000 1.055 52 V CA 4.266 66.577 62.300 0.018 0.000 1.049 52 V CB -0.011 31.804 31.823 -0.013 0.000 0.662 52 V HN -0.089 8.037 8.190 -0.107 0.000 0.455 53 E N -0.366 119.863 120.200 0.049 0.000 2.107 53 E HA -0.303 4.154 4.350 0.177 0.000 0.191 53 E C 1.669 178.361 176.600 0.153 0.000 0.982 53 E CA 2.920 59.393 56.400 0.122 0.000 0.809 53 E CB -0.602 29.154 29.700 0.093 0.000 0.756 53 E HN 0.064 8.332 8.360 -0.017 0.081 0.459 54 A N 0.129 123.010 122.820 0.101 0.000 1.933 54 A HA -0.159 4.221 4.320 0.101 0.000 0.218 54 A C 2.436 180.081 177.584 0.102 0.000 1.175 54 A CA 3.201 55.304 52.037 0.109 0.000 0.628 54 A CB -0.635 18.452 19.000 0.146 0.000 0.814 54 A HN 0.207 8.208 8.150 0.056 0.182 0.444 55 L N -3.612 117.675 121.223 0.108 0.000 2.341 55 L HA -0.103 4.274 4.340 0.061 0.000 0.214 55 L C 1.585 178.523 176.870 0.113 0.000 1.115 55 L CA 1.964 56.857 54.840 0.089 0.000 0.820 55 L CB -1.429 40.675 42.059 0.075 0.000 0.944 55 L HN 0.027 8.320 8.230 0.106 0.000 0.452 56 F N 1.630 121.597 119.950 0.027 0.000 2.206 56 F HA -0.380 4.165 4.527 0.029 0.000 0.298 56 F C 1.793 177.640 175.800 0.079 0.000 1.090 56 F CA 3.799 61.824 58.000 0.042 0.000 1.323 56 F CB 0.238 39.258 39.000 0.034 0.000 1.028 56 F HN 0.120 8.489 8.300 0.279 0.099 0.492 57 E N -0.095 120.127 120.200 0.036 0.000 2.110 57 E HA -0.320 3.977 4.350 -0.088 0.000 0.193 57 E C 1.556 178.128 176.600 -0.048 0.000 0.988 57 E CA 2.458 58.842 56.400 -0.027 0.000 0.804 57 E CB -0.200 29.526 29.700 0.043 0.000 0.745 57 E HN -0.019 8.333 8.360 0.162 0.105 0.458 58 K N -2.540 117.855 120.400 -0.009 0.000 2.442 58 K HA -0.148 4.171 4.320 -0.001 0.000 0.198 58 K C 0.040 176.648 176.600 0.014 0.000 1.042 58 K CA -0.485 55.802 56.287 -0.000 0.000 0.958 58 K CB -0.020 32.488 32.500 0.014 0.000 0.766 58 K HN -0.407 7.797 8.250 0.023 0.059 0.474 59 H N -4.108 114.843 119.070 -0.198 0.000 2.819 59 H HA -0.358 4.034 4.556 -0.435 -0.097 0.323 59 H C -0.776 174.484 175.328 -0.114 0.000 1.243 59 H CA 1.235 57.133 56.048 -0.250 0.000 1.163 59 H CB -2.001 27.622 29.762 -0.231 0.000 1.493 59 H HN -0.343 7.661 8.280 -0.106 0.212 0.434 60 I N -3.020 117.465 120.570 -0.143 0.000 4.312 60 I HA 0.034 4.125 4.170 -0.131 0.000 0.324 60 I C -1.019 175.077 176.117 -0.035 0.000 1.298 60 I CA -0.115 61.131 61.300 -0.090 0.000 1.231 60 I CB 1.283 39.269 38.000 -0.024 0.000 1.152 60 I HN -0.048 8.112 8.210 -0.082 0.000 0.421 61 A N 0.324 123.182 122.820 0.064 0.000 2.303 61 A HA -0.296 4.234 4.320 0.350 0.000 0.286 61 A C -0.243 177.403 177.584 0.102 0.000 1.429 61 A CA 0.447 52.597 52.037 0.189 0.000 0.738 61 A CB -1.868 17.250 19.000 0.196 0.000 1.149 61 A HN -0.634 7.557 8.150 0.068 0.000 0.364 62 L N -0.186 121.096 121.223 0.099 0.000 2.543 62 L HA -0.251 4.134 4.340 0.075 0.000 0.285 62 L C -1.439 175.478 176.870 0.078 0.000 1.236 62 L CA 0.884 55.773 54.840 0.081 0.000 0.871 62 L CB 0.427 42.530 42.059 0.073 0.000 1.121 62 L HN 0.226 8.530 8.230 0.123 0.000 0.501 63 N N 4.856 123.611 118.700 0.091 0.000 2.503 63 N HA 0.158 4.945 4.740 0.078 0.000 0.287 63 N C -2.252 173.341 175.510 0.139 0.000 1.096 63 N CA -0.215 52.886 53.050 0.085 0.000 0.936 63 N CB 2.232 40.746 38.487 0.045 0.000 1.570 63 N HN 0.182 8.626 8.380 0.108 0.000 0.504 64 H N 3.442 122.526 119.070 0.024 0.000 3.038 64 H HA 0.222 4.797 4.556 0.032 0.000 0.362 64 H C -2.287 173.058 175.328 0.028 0.000 1.167 64 H CA -0.264 55.803 56.048 0.032 0.000 1.197 64 H CB 3.624 33.412 29.762 0.043 0.000 1.840 64 H HN 0.197 8.572 8.280 0.159 0.000 0.540 65 V N 5.947 125.719 119.914 -0.235 0.000 2.483 65 V HA 0.362 4.670 4.120 0.054 -0.156 0.297 65 V C -0.479 175.513 176.094 -0.170 0.000 1.027 65 V CA -1.404 60.843 62.300 -0.088 0.000 0.855 65 V CB 2.419 34.195 31.823 -0.078 0.000 0.995 65 V HN 0.344 8.147 8.190 -0.644 0.000 0.424 66 S N 6.507 122.258 115.700 0.085 0.000 2.598 66 S HA 0.050 4.721 4.470 0.335 0.000 0.256 66 S C -0.513 174.118 174.600 0.052 0.000 1.350 66 S CA 1.921 60.213 58.200 0.154 0.000 0.984 66 S CB 0.986 64.277 63.200 0.152 0.000 0.930 66 S HN 0.353 8.616 8.310 0.137 0.130 0.577 67 S N -1.583 114.160 115.700 0.071 0.000 2.567 67 S HA 0.328 4.813 4.470 0.024 0.000 0.270 67 S C -2.395 172.226 174.600 0.035 0.000 1.152 67 S CA -1.642 56.579 58.200 0.035 0.000 0.835 67 S CB 3.146 66.356 63.200 0.016 0.000 1.115 67 S HN 0.002 8.380 8.310 0.115 0.000 0.459 68 P HA 0.246 4.835 4.420 -0.028 -0.186 0.272 68 P C -1.188 176.115 177.300 0.006 0.000 1.223 68 P CA -0.603 62.488 63.100 -0.013 0.000 0.784 68 P CB 0.804 32.484 31.700 -0.033 0.000 0.923 69 L N 2.642 123.862 121.223 -0.006 0.000 2.315 69 L HA 0.151 4.538 4.340 0.079 0.000 0.283 69 L C -1.064 175.917 176.870 0.185 0.000 1.089 69 L CA -0.415 54.470 54.840 0.075 0.000 0.833 69 L CB 0.213 42.307 42.059 0.058 0.000 1.170 69 L HN 0.097 8.195 8.230 -0.067 0.092 0.442 70 T N 3.406 118.097 114.554 0.227 0.000 2.887 70 T HA 0.222 4.869 4.350 0.495 0.000 0.292 70 T C -0.292 174.436 174.700 0.046 0.000 1.087 70 T CA -2.036 60.226 62.100 0.270 0.000 1.009 70 T CB 2.612 71.544 68.868 0.106 0.000 1.203 70 T HN -0.373 7.941 8.240 0.123 0.000 0.518 71 E N 1.054 121.222 120.200 -0.053 0.000 2.150 71 E HA -0.289 3.083 4.350 -1.630 0.000 0.193 71 E C 1.763 178.154 176.600 -0.349 0.000 0.985 71 E CA 3.870 59.932 56.400 -0.564 0.000 0.814 71 E CB -0.152 29.420 29.700 -0.214 0.000 0.752 71 E HN 0.464 8.930 8.360 0.176 0.000 0.466 72 E N -2.033 118.073 120.200 -0.157 0.000 2.106 72 E HA -0.252 4.037 4.350 -0.102 0.000 0.192 72 E C 2.103 178.633 176.600 -0.116 0.000 0.984 72 E CA 2.593 58.929 56.400 -0.107 0.000 0.806 72 E CB -0.825 28.841 29.700 -0.055 0.000 0.750 72 E HN 0.442 8.731 8.360 -0.093 0.015 0.458 73 L N 0.665 121.818 121.223 -0.115 0.000 2.056 73 L HA -0.259 4.035 4.340 -0.077 0.000 0.207 73 L C 1.553 178.324 176.870 -0.165 0.000 1.078 73 L CA 2.901 57.680 54.840 -0.101 0.000 0.749 73 L CB -0.293 41.736 42.059 -0.051 0.000 0.901 73 L HN -0.716 7.452 8.230 -0.104 0.000 0.433 74 M N 0.527 119.955 119.600 -0.286 0.000 2.080 74 M HA -0.443 3.849 4.480 -0.314 0.000 0.260 74 M C 1.834 177.921 176.300 -0.355 0.000 1.068 74 M CA 3.011 58.060 55.300 -0.419 0.000 1.109 74 M CB -0.699 31.378 32.600 -0.872 0.000 1.342 74 M HN -0.052 8.041 8.290 -0.329 0.000 0.405 75 E N -1.163 118.902 120.200 -0.224 0.000 2.106 75 E HA -0.289 4.098 4.350 0.061 0.000 0.192 75 E C 2.653 179.213 176.600 -0.066 0.000 0.984 75 E CA 2.523 58.892 56.400 -0.052 0.000 0.806 75 E CB -0.179 29.514 29.700 -0.012 0.000 0.750 75 E HN 0.342 8.439 8.360 -0.260 0.108 0.458 76 S N -0.042 115.605 115.700 -0.088 0.000 2.383 76 S HA -0.214 4.229 4.470 -0.044 0.000 0.227 76 S C 0.312 174.866 174.600 -0.077 0.000 1.026 76 S CA 2.433 60.593 58.200 -0.065 0.000 0.981 76 S CB 0.274 63.439 63.200 -0.058 0.000 0.818 76 S HN -0.334 7.830 8.310 -0.109 0.082 0.472 77 A N 0.168 122.918 122.820 -0.116 0.000 2.280 77 A HA -0.022 4.391 4.320 -0.097 -0.151 0.268 77 A C -1.677 175.828 177.584 -0.132 0.000 1.111 77 A CA -0.448 51.513 52.037 -0.126 0.000 0.814 77 A CB 1.515 20.423 19.000 -0.153 0.000 1.093 77 A HN -0.440 7.625 8.150 -0.142 0.000 0.498 78 D N -2.734 117.591 120.400 -0.125 0.000 2.498 78 D HA 0.233 4.822 4.640 -0.085 0.000 0.223 78 D C -0.962 175.267 176.300 -0.117 0.000 1.125 78 D CA 0.361 54.302 54.000 -0.098 0.000 0.835 78 D CB 3.291 44.054 40.800 -0.060 0.000 1.086 78 D HN 0.302 8.475 8.370 -0.133 0.117 0.510 79 L N -1.773 119.342 121.223 -0.180 0.000 2.434 79 L HA 0.449 4.832 4.340 -0.130 -0.121 0.260 79 L C -2.729 173.987 176.870 -0.257 0.000 0.983 79 L CA -0.708 54.000 54.840 -0.220 0.000 0.820 79 L CB 4.209 46.054 42.059 -0.357 0.000 1.361 79 L HN -0.307 7.805 8.230 -0.196 0.000 0.410 80 V N 3.110 122.901 119.914 -0.206 0.000 2.656 80 V HA 0.513 4.652 4.120 -0.239 -0.163 0.307 80 V C -2.146 173.849 176.094 -0.164 0.000 1.051 80 V CA -1.265 60.922 62.300 -0.187 0.000 0.893 80 V CB 3.184 34.935 31.823 -0.120 0.000 0.999 80 V HN 0.643 8.760 8.190 -0.121 0.000 0.426 81 L N 6.374 127.485 121.223 -0.187 0.000 2.442 81 L HA 0.733 5.255 4.340 -0.060 -0.218 0.261 81 L C -2.301 174.600 176.870 0.052 0.000 1.000 81 L CA -1.313 53.453 54.840 -0.123 0.000 0.882 81 L CB 2.965 44.816 42.059 -0.345 0.000 1.207 81 L HN 0.970 9.074 8.230 -0.211 0.000 0.443 82 A N 3.614 126.492 122.820 0.097 0.000 2.306 82 A HA 0.793 5.420 4.320 0.181 -0.198 0.314 82 A C 0.244 177.935 177.584 0.179 0.000 1.164 82 A CA -2.180 49.953 52.037 0.162 0.000 0.822 82 A CB 2.962 22.052 19.000 0.150 0.000 1.130 82 A HN 1.047 9.251 8.150 0.089 0.000 0.496 83 M N -0.361 119.381 119.600 0.237 0.000 2.374 83 M HA -0.122 4.428 4.480 0.117 0.000 0.264 83 M C -0.506 175.769 176.300 -0.043 0.000 1.067 83 M CA 0.475 55.845 55.300 0.116 0.000 1.103 83 M CB -0.601 32.089 32.600 0.149 0.000 1.402 83 M HN 0.404 8.912 8.290 0.364 0.000 0.444 84 T N -9.899 104.544 114.554 -0.184 0.000 2.864 84 T HA 0.237 4.565 4.350 -0.037 0.000 0.299 84 T C 0.074 174.773 174.700 -0.002 0.000 1.166 84 T CA -2.848 59.144 62.100 -0.180 0.000 1.007 84 T CB 2.865 71.465 68.868 -0.446 0.000 1.219 84 T HN -0.947 7.186 8.240 -0.144 0.021 0.506 85 H N 4.302 123.369 119.070 -0.005 0.000 2.387 85 H HA -0.376 4.244 4.556 0.106 0.000 0.299 85 H C 1.111 176.433 175.328 -0.010 0.000 1.090 85 H CA 4.597 60.654 56.048 0.015 0.000 1.332 85 H CB 0.208 29.899 29.762 -0.117 0.000 1.386 85 H HN 0.423 8.803 8.280 0.166 0.000 0.516 86 Q N -1.461 118.274 119.800 -0.109 0.000 2.084 86 Q HA -0.297 3.938 4.340 -0.175 0.000 0.202 86 Q C 2.650 178.657 176.000 0.012 0.000 0.978 86 Q CA 2.847 58.593 55.803 -0.094 0.000 0.844 86 Q CB -0.924 27.803 28.738 -0.019 0.000 0.898 86 Q HN 0.564 8.800 8.270 -0.041 0.010 0.426 87 H N -0.736 118.309 119.070 -0.042 0.000 2.353 87 H HA -0.244 4.295 4.556 -0.028 0.000 0.300 87 H C 2.298 177.582 175.328 -0.074 0.000 1.090 87 H CA 1.799 57.826 56.048 -0.035 0.000 1.327 87 H CB -0.419 29.343 29.762 0.000 0.000 1.383 87 H HN -0.151 7.979 8.280 -0.118 0.079 0.508 88 K N -0.136 120.289 120.400 0.043 0.000 2.063 88 K HA -0.472 3.852 4.320 0.008 0.000 0.208 88 K C 2.463 179.005 176.600 -0.097 0.000 1.048 88 K CA 3.486 59.759 56.287 -0.023 0.000 0.928 88 K CB -0.155 32.349 32.500 0.008 0.000 0.713 88 K HN -0.076 8.133 8.250 0.045 0.069 0.442 89 Q N -2.602 117.082 119.800 -0.193 0.000 2.172 89 Q HA -0.161 4.093 4.340 -0.143 0.000 0.200 89 Q C 2.747 178.680 176.000 -0.112 0.000 0.964 89 Q CA 1.929 57.625 55.803 -0.178 0.000 0.855 89 Q CB -0.287 28.293 28.738 -0.262 0.000 0.918 89 Q HN -0.127 7.979 8.270 -0.274 0.000 0.444 90 I N 1.606 122.125 120.570 -0.085 0.000 2.179 90 I HA -0.530 3.590 4.170 -0.083 0.000 0.242 90 I C 1.771 177.758 176.117 -0.217 0.000 1.088 90 I CA 4.436 65.675 61.300 -0.100 0.000 1.357 90 I CB -0.199 37.781 38.000 -0.033 0.000 1.051 90 I HN 0.024 8.113 8.210 -0.057 0.087 0.409 91 I N -0.336 120.107 120.570 -0.211 0.000 2.208 91 I HA -0.641 3.166 4.170 -0.605 0.000 0.245 91 I C 1.746 177.714 176.117 -0.247 0.000 1.097 91 I CA 4.552 65.664 61.300 -0.313 0.000 1.363 91 I CB -0.485 37.453 38.000 -0.104 0.000 1.051 91 I HN 0.158 8.293 8.210 -0.125 0.000 0.413 92 A N -0.937 121.827 122.820 -0.094 0.000 1.902 92 A HA -0.354 4.008 4.320 0.070 0.000 0.217 92 A C 2.215 179.769 177.584 -0.050 0.000 1.181 92 A CA 3.503 55.529 52.037 -0.018 0.000 0.623 92 A CB -1.033 17.958 19.000 -0.015 0.000 0.818 92 A HN 0.127 8.224 8.150 -0.089 0.000 0.443 93 S N -1.809 113.827 115.700 -0.107 0.000 2.402 93 S HA -0.255 4.183 4.470 -0.053 0.000 0.229 93 S C 1.837 176.350 174.600 -0.146 0.000 1.021 93 S CA 3.299 61.441 58.200 -0.097 0.000 0.974 93 S CB -0.171 62.978 63.200 -0.084 0.000 0.800 93 S HN -0.126 8.020 8.310 -0.125 0.089 0.484 94 Q N -0.578 119.027 119.800 -0.325 0.000 2.083 94 Q HA -0.195 3.982 4.340 -0.272 0.000 0.198 94 Q C 1.550 177.470 176.000 -0.134 0.000 0.969 94 Q CA 2.517 58.050 55.803 -0.450 0.000 0.838 94 Q CB 0.633 28.680 28.738 -1.152 0.000 0.900 94 Q HN -0.224 7.687 8.270 -0.404 0.117 0.436 95 F N -4.241 115.716 119.950 0.012 0.000 2.654 95 F HA 0.398 5.101 4.527 0.040 -0.153 0.303 95 F C 0.820 176.647 175.800 0.045 0.000 1.099 95 F CA -2.076 55.956 58.000 0.054 0.000 1.270 95 F CB 0.548 39.622 39.000 0.122 0.000 1.024 95 F HN -0.286 7.905 8.300 -0.180 0.000 0.548 96 G N 0.366 109.259 108.800 0.156 0.000 2.289 96 G HA2 -0.495 3.494 3.960 0.047 0.000 0.280 96 G HA3 -0.495 3.502 3.960 0.061 0.000 0.280 96 G C -0.712 174.233 174.900 0.074 0.000 1.089 96 G CA 0.001 45.148 45.100 0.079 0.000 0.939 96 G HN -0.476 7.821 8.290 0.100 0.053 0.499 97 R N -2.015 118.539 120.500 0.091 0.000 3.251 97 R HA -0.521 3.874 4.340 0.091 0.000 0.249 97 R C -0.773 175.616 176.300 0.150 0.000 0.949 97 R CA 0.742 56.897 56.100 0.092 0.000 0.645 97 R CB -0.522 29.805 30.300 0.045 0.000 1.065 97 R HN 0.071 8.284 8.270 0.080 0.105 0.452 98 Y N -0.778 119.569 120.300 0.079 0.000 2.473 98 Y HA -0.117 4.449 4.550 0.026 0.000 0.329 98 Y C 0.894 176.817 175.900 0.038 0.000 1.207 98 Y CA -2.229 55.907 58.100 0.060 0.000 1.266 98 Y CB -0.475 38.032 38.460 0.078 0.000 1.091 98 Y HN 0.313 8.804 8.280 0.352 0.000 0.501 99 R N 0.737 121.343 120.500 0.177 0.000 2.170 99 R HA -0.462 3.898 4.340 0.033 0.000 0.242 99 R C 1.371 177.654 176.300 -0.029 0.000 1.145 99 R CA 3.230 59.359 56.100 0.049 0.000 0.984 99 R CB -0.437 29.878 30.300 0.025 0.000 0.869 99 R HN 0.043 8.255 8.270 0.161 0.155 0.455 100 D N -1.485 118.931 120.400 0.028 0.000 2.182 100 D HA -0.197 4.375 4.640 -0.115 0.000 0.201 100 D C 1.129 177.384 176.300 -0.074 0.000 0.986 100 D CA 2.705 56.689 54.000 -0.028 0.000 0.847 100 D CB -0.098 40.747 40.800 0.074 0.000 0.942 100 D HN 0.044 8.448 8.370 0.112 0.033 0.467 101 K N -3.342 117.028 120.400 -0.049 0.000 2.439 101 K HA -0.116 4.219 4.320 0.024 0.000 0.197 101 K C -0.760 175.800 176.600 -0.067 0.000 1.041 101 K CA 1.259 57.496 56.287 -0.082 0.000 0.970 101 K CB 0.802 33.119 32.500 -0.304 0.000 0.773 101 K HN -0.558 7.669 8.250 -0.007 0.019 0.479 102 V N -1.284 118.535 119.914 -0.159 0.000 2.539 102 V HA 0.286 4.588 4.120 -0.040 -0.205 0.292 102 V C -0.645 175.270 176.094 -0.297 0.000 1.045 102 V CA -0.765 61.463 62.300 -0.120 0.000 0.945 102 V CB 0.493 32.270 31.823 -0.077 0.000 0.993 102 V HN -0.431 7.457 8.190 -0.190 0.188 0.464 103 F N 4.001 123.924 119.950 -0.046 0.000 2.599 103 F HA 0.307 4.948 4.527 0.022 -0.100 0.311 103 F C -0.656 175.149 175.800 0.008 0.000 1.076 103 F CA -1.634 56.369 58.000 0.004 0.000 0.937 103 F CB 4.704 43.754 39.000 0.083 0.000 1.282 103 F HN 0.631 9.017 8.300 0.144 0.000 0.460 104 T N 2.597 117.273 114.554 0.204 0.000 2.882 104 T HA 0.520 5.153 4.350 0.153 -0.192 0.287 104 T C 0.771 175.572 174.700 0.168 0.000 1.014 104 T CA -0.222 61.974 62.100 0.161 0.000 1.049 104 T CB 1.238 70.203 68.868 0.162 0.000 1.001 104 T HN 0.681 9.399 8.240 0.171 -0.376 0.525 105 L N 3.922 125.234 121.223 0.148 0.000 2.012 105 L HA -0.269 4.176 4.340 0.175 0.000 0.210 105 L C 1.002 177.958 176.870 0.144 0.000 1.073 105 L CA 3.433 58.366 54.840 0.155 0.000 0.748 105 L CB -0.114 42.032 42.059 0.145 0.000 0.891 105 L HN 0.658 8.971 8.230 0.139 0.000 0.431 106 K N -3.666 116.801 120.400 0.111 0.000 2.025 106 K HA -0.256 4.117 4.320 0.088 0.000 0.207 106 K C 2.038 178.691 176.600 0.089 0.000 1.049 106 K CA 2.521 58.862 56.287 0.089 0.000 0.933 106 K CB -0.328 32.212 32.500 0.068 0.000 0.714 106 K HN -0.595 7.718 8.250 0.104 0.000 0.438 107 E N 1.020 121.271 120.200 0.085 0.000 2.114 107 E HA -0.340 4.169 4.350 0.011 -0.152 0.199 107 E C 2.733 179.401 176.600 0.115 0.000 1.008 107 E CA 2.902 59.336 56.400 0.057 0.000 0.810 107 E CB -0.414 29.270 29.700 -0.027 0.000 0.739 107 E HN -0.014 8.395 8.360 0.083 0.000 0.456 108 Y N -1.646 118.663 120.300 0.016 0.000 2.483 108 Y HA -0.272 4.140 4.550 -0.231 0.000 0.291 108 Y C 0.363 176.191 175.900 -0.120 0.000 1.143 108 Y CA 2.664 60.690 58.100 -0.123 0.000 1.289 108 Y CB 0.229 38.597 38.460 -0.153 0.000 0.983 108 Y HN -0.136 8.320 8.280 0.294 0.000 0.556 109 V N -4.209 115.676 119.914 -0.047 0.000 2.996 109 V HA -0.016 4.000 4.120 -0.174 0.000 0.235 109 V C 1.378 177.438 176.094 -0.056 0.000 1.205 109 V CA 1.434 63.689 62.300 -0.074 0.000 1.225 109 V CB 1.078 32.919 31.823 0.030 0.000 0.995 109 V HN -0.238 7.823 8.190 0.062 0.167 0.484 110 T N -2.978 111.567 114.554 -0.014 0.000 2.942 110 T HA -0.058 4.285 4.350 -0.012 0.000 0.265 110 T C 1.224 175.912 174.700 -0.020 0.000 1.062 110 T CA 1.390 63.485 62.100 -0.009 0.000 1.139 110 T CB 1.250 70.126 68.868 0.013 0.000 0.883 110 T HN 0.254 8.387 8.240 0.013 0.115 0.468 111 G N 2.135 110.921 108.800 -0.024 0.000 2.176 111 G HA2 -0.297 3.713 3.960 -0.019 0.000 0.232 111 G HA3 -0.297 3.651 3.960 -0.020 0.000 0.232 111 G C -1.171 173.725 174.900 -0.008 0.000 0.986 111 G CA -0.288 44.802 45.100 -0.018 0.000 0.643 111 G HN -0.263 7.914 8.290 -0.018 0.103 0.522 112 S N 0.363 116.059 115.700 -0.007 0.000 2.540 112 S HA 0.228 4.696 4.470 -0.004 0.000 0.275 112 S C -1.312 173.294 174.600 0.009 0.000 1.123 112 S CA -1.249 56.953 58.200 0.005 0.000 0.907 112 S CB 3.134 66.355 63.200 0.035 0.000 1.081 112 S HN -0.454 7.809 8.310 0.003 0.049 0.476 113 H N 2.113 121.206 119.070 0.037 0.000 3.064 113 H HA -0.164 4.434 4.556 0.070 0.000 0.329 113 H C -0.058 175.287 175.328 0.029 0.000 1.020 113 H CA 2.412 58.482 56.048 0.037 0.000 1.402 113 H CB 0.395 30.152 29.762 -0.009 0.000 1.379 113 H HN 0.215 8.582 8.280 0.145 0.000 0.594 114 G N 1.865 110.757 108.800 0.154 0.000 2.313 114 G HA2 -0.181 3.827 3.960 0.080 0.000 0.296 114 G HA3 -0.181 3.823 3.960 0.074 0.000 0.296 114 G C -3.055 171.892 174.900 0.078 0.000 1.356 114 G CA -0.286 44.869 45.100 0.092 0.000 0.833 114 G HN -0.341 8.050 8.290 0.167 0.000 0.552 115 D N -2.567 117.865 120.400 0.052 0.000 2.579 115 D HA 0.296 4.971 4.640 0.059 0.000 0.257 115 D C -1.351 174.970 176.300 0.036 0.000 1.176 115 D CA -1.462 52.565 54.000 0.044 0.000 0.914 115 D CB 3.339 44.151 40.800 0.021 0.000 1.431 115 D HN -0.090 8.306 8.370 0.043 0.000 0.454 116 V N 1.040 120.974 119.914 0.033 0.000 3.336 116 V HA -0.042 4.267 4.120 0.022 -0.175 0.304 116 V C 0.054 176.152 176.094 0.006 0.000 1.073 116 V CA -0.238 62.074 62.300 0.021 0.000 1.074 116 V CB 1.006 32.841 31.823 0.021 0.000 1.161 116 V HN 0.332 8.545 8.190 0.039 0.000 0.460 117 L N 1.351 122.571 121.223 -0.005 0.000 2.601 117 L HA -0.188 4.143 4.340 -0.015 0.000 0.277 117 L C -1.339 175.510 176.870 -0.036 0.000 1.219 117 L CA 0.718 55.544 54.840 -0.022 0.000 0.915 117 L CB 0.472 42.511 42.059 -0.033 0.000 1.160 117 L HN -0.020 8.544 8.230 -0.003 -0.335 0.494 118 D N 5.696 126.078 120.400 -0.029 0.000 2.380 118 D HA 0.228 4.854 4.640 -0.024 0.000 0.230 118 D C -1.104 175.149 176.300 -0.078 0.000 1.154 118 D CA -3.068 50.918 54.000 -0.024 0.000 0.859 118 D CB 0.309 41.124 40.800 0.024 0.000 1.045 118 D HN 0.070 8.429 8.370 -0.019 0.000 0.495 119 P HA -0.014 4.212 4.420 -0.323 0.000 0.249 119 P C -1.090 175.974 177.300 -0.392 0.000 1.229 119 P CA -0.048 62.754 63.100 -0.498 0.000 0.788 119 P CB 0.530 31.534 31.700 -1.159 0.000 1.072 120 F N 2.597 122.426 119.950 -0.202 0.000 2.514 120 F HA -0.547 4.075 4.527 0.157 0.000 0.399 120 F C 1.335 177.190 175.800 0.090 0.000 1.011 120 F CA 1.032 59.047 58.000 0.025 0.000 1.109 120 F CB -0.568 38.463 39.000 0.051 0.000 0.980 120 F HN -0.445 8.164 8.300 0.115 -0.240 0.538 121 G N 7.086 115.683 108.800 -0.339 0.000 2.176 121 G HA2 -0.394 3.371 3.960 -0.325 0.000 0.253 121 G HA3 -0.394 3.315 3.960 -0.418 0.000 0.253 121 G C -0.562 174.348 174.900 0.018 0.000 0.979 121 G CA -0.380 44.544 45.100 -0.293 0.000 0.641 121 G HN 0.227 8.504 8.290 -0.022 0.000 0.530 122 G N 0.211 109.088 108.800 0.128 0.000 2.621 122 G HA2 0.156 4.159 3.960 0.072 0.000 0.271 122 G HA3 0.156 4.151 3.960 0.060 0.000 0.271 122 G C -1.018 174.052 174.900 0.283 0.000 1.236 122 G CA -1.236 43.946 45.100 0.138 0.000 0.958 122 G HN 0.082 8.272 8.290 0.102 0.162 0.512 123 S N -0.727 115.033 115.700 0.100 0.000 2.608 123 S HA -0.018 4.347 4.470 -0.174 0.000 0.261 123 S C 1.179 175.627 174.600 -0.254 0.000 1.314 123 S CA -0.868 57.260 58.200 -0.119 0.000 0.992 123 S CB 1.720 64.867 63.200 -0.087 0.000 0.935 123 S HN 0.024 8.366 8.310 0.053 0.000 0.564 124 I N 1.874 122.009 120.570 -0.724 0.000 2.248 124 I HA -0.385 3.622 4.170 -0.272 0.000 0.248 124 I C 0.921 177.009 176.117 -0.049 0.000 1.107 124 I CA 1.982 63.060 61.300 -0.371 0.000 1.373 124 I CB -0.439 37.363 38.000 -0.330 0.000 1.055 124 I HN 0.657 8.289 8.210 -0.964 0.000 0.418 125 D N -1.411 118.954 120.400 -0.060 0.000 2.144 125 D HA -0.226 4.413 4.640 -0.001 0.000 0.199 125 D C 2.363 178.674 176.300 0.018 0.000 0.984 125 D CA 3.700 57.694 54.000 -0.010 0.000 0.834 125 D CB -0.347 40.441 40.800 -0.021 0.000 0.955 125 D HN 0.232 8.513 8.370 -0.116 0.019 0.465 126 I N -1.143 119.443 120.570 0.026 0.000 2.353 126 I HA -0.368 3.785 4.170 -0.028 0.000 0.248 126 I C 2.148 178.240 176.117 -0.042 0.000 1.119 126 I CA 2.192 63.479 61.300 -0.021 0.000 1.417 126 I CB -1.021 36.943 38.000 -0.060 0.000 1.078 126 I HN -0.316 7.778 8.210 0.033 0.135 0.421 127 Y N -0.346 119.953 120.300 -0.001 0.000 2.293 127 Y HA -0.379 4.194 4.550 0.038 0.000 0.291 127 Y C 2.258 178.167 175.900 0.014 0.000 1.137 127 Y CA 3.860 61.975 58.100 0.025 0.000 1.202 127 Y CB -0.712 37.782 38.460 0.056 0.000 0.990 127 Y HN -0.601 7.808 8.280 0.352 0.082 0.537 128 K N 0.080 120.565 120.400 0.142 0.000 2.057 128 K HA -0.410 3.961 4.320 0.084 0.000 0.206 128 K C 2.198 178.824 176.600 0.043 0.000 1.050 128 K CA 3.035 59.368 56.287 0.076 0.000 0.935 128 K CB -0.725 31.805 32.500 0.049 0.000 0.715 128 K HN 0.382 8.526 8.250 0.144 0.193 0.439 129 Q N -1.344 118.470 119.800 0.025 0.000 2.084 129 Q HA -0.264 4.081 4.340 0.010 0.000 0.202 129 Q C 2.580 178.582 176.000 0.004 0.000 0.978 129 Q CA 3.218 59.026 55.803 0.007 0.000 0.844 129 Q CB -0.028 28.706 28.738 -0.006 0.000 0.898 129 Q HN 0.154 8.337 8.270 0.025 0.102 0.426 130 T N 1.427 115.978 114.554 -0.006 0.000 2.708 130 T HA -0.320 4.019 4.350 -0.018 0.000 0.266 130 T C 1.576 176.284 174.700 0.015 0.000 1.037 130 T CA 4.867 66.960 62.100 -0.013 0.000 1.146 130 T CB -0.281 68.553 68.868 -0.057 0.000 0.865 130 T HN 0.062 8.229 8.240 -0.012 0.066 0.435 131 R N 0.733 121.257 120.500 0.040 0.000 2.148 131 R HA -0.211 4.147 4.340 0.030 0.000 0.227 131 R C 1.857 178.173 176.300 0.027 0.000 1.103 131 R CA 2.790 58.914 56.100 0.040 0.000 0.983 131 R CB -1.037 29.299 30.300 0.061 0.000 0.874 131 R HN 0.216 8.416 8.270 0.059 0.105 0.451 132 D N 0.669 121.083 120.400 0.024 0.000 2.097 132 D HA -0.271 4.379 4.640 0.018 0.000 0.197 132 D C 1.524 177.835 176.300 0.018 0.000 0.984 132 D CA 4.082 58.093 54.000 0.018 0.000 0.826 132 D CB 0.032 40.841 40.800 0.015 0.000 0.973 132 D HN -0.539 7.825 8.370 0.026 0.021 0.460 133 E N -0.083 120.127 120.200 0.016 0.000 2.072 133 E HA -0.304 4.058 4.350 0.019 0.000 0.191 133 E C 2.238 178.852 176.600 0.025 0.000 0.985 133 E CA 2.749 59.160 56.400 0.018 0.000 0.801 133 E CB 0.190 29.898 29.700 0.013 0.000 0.750 133 E HN -0.785 7.583 8.360 0.013 0.000 0.452 134 L N -0.568 120.667 121.223 0.020 0.000 2.083 134 L HA -0.329 4.027 4.340 0.026 0.000 0.209 134 L C 1.550 178.441 176.870 0.035 0.000 1.083 134 L CA 3.327 58.179 54.840 0.020 0.000 0.752 134 L CB -0.082 41.975 42.059 -0.003 0.000 0.899 134 L HN 0.409 8.648 8.230 0.015 0.000 0.433 135 E N -0.787 119.431 120.200 0.031 0.000 2.072 135 E HA -0.453 3.923 4.350 0.045 0.000 0.191 135 E C 1.881 178.509 176.600 0.047 0.000 0.985 135 E CA 3.569 59.991 56.400 0.037 0.000 0.801 135 E CB -0.225 29.488 29.700 0.022 0.000 0.750 135 E HN -0.124 8.150 8.360 0.024 0.101 0.452 136 E N -0.123 120.100 120.200 0.039 0.000 2.077 136 E HA -0.298 4.073 4.350 0.035 0.000 0.193 136 E C 2.489 179.122 176.600 0.055 0.000 0.989 136 E CA 2.766 59.189 56.400 0.039 0.000 0.800 136 E CB 0.001 29.718 29.700 0.028 0.000 0.746 136 E HN -0.674 7.705 8.360 0.032 0.000 0.452 137 L N 0.063 121.324 121.223 0.064 0.000 2.017 137 L HA -0.306 4.077 4.340 0.072 0.000 0.208 137 L C 1.706 178.653 176.870 0.129 0.000 1.073 137 L CA 3.399 58.289 54.840 0.084 0.000 0.745 137 L CB 0.102 42.210 42.059 0.082 0.000 0.894 137 L HN -0.082 8.181 8.230 0.054 0.000 0.432 138 L N -2.655 118.662 121.223 0.156 0.000 2.291 138 L HA -0.434 4.102 4.340 0.327 0.000 0.214 138 L C 2.168 179.198 176.870 0.267 0.000 1.120 138 L CA 2.753 57.759 54.840 0.277 0.000 0.799 138 L CB -0.725 41.518 42.059 0.308 0.000 0.925 138 L HN 0.163 8.391 8.230 0.117 0.072 0.446 139 R N -0.603 119.981 120.500 0.140 0.000 2.075 139 R HA -0.377 4.013 4.340 0.085 0.000 0.232 139 R C 2.506 178.870 176.300 0.107 0.000 1.126 139 R CA 4.081 60.238 56.100 0.096 0.000 0.963 139 R CB -0.384 29.944 30.300 0.048 0.000 0.858 139 R HN 0.165 8.485 8.270 0.108 0.015 0.435 140 Q N -0.482 119.375 119.800 0.096 0.000 2.119 140 Q HA -0.273 4.097 4.340 0.050 0.000 0.201 140 Q C 2.552 178.610 176.000 0.097 0.000 0.972 140 Q CA 3.045 58.890 55.803 0.071 0.000 0.847 140 Q CB -0.091 28.673 28.738 0.043 0.000 0.903 140 Q HN -0.592 7.652 8.270 0.093 0.082 0.433 141 L N -0.171 121.156 121.223 0.174 0.000 2.083 141 L HA -0.350 4.068 4.340 0.130 0.000 0.209 141 L C 1.321 178.374 176.870 0.304 0.000 1.083 141 L CA 3.277 58.249 54.840 0.220 0.000 0.752 141 L CB -0.144 42.070 42.059 0.258 0.000 0.899 141 L HN 0.336 8.500 8.230 0.187 0.179 0.433 142 A N -1.519 121.564 122.820 0.439 0.000 1.902 142 A HA -0.402 4.279 4.320 0.601 0.000 0.217 142 A C 1.399 179.091 177.584 0.181 0.000 1.181 142 A CA 3.349 55.616 52.037 0.383 0.000 0.623 142 A CB -1.068 18.042 19.000 0.183 0.000 0.818 142 A HN 0.229 8.636 8.150 0.428 0.000 0.443 143 K N -1.681 118.785 120.400 0.110 0.000 2.063 143 K HA -0.436 3.909 4.320 0.042 0.000 0.208 143 K C 2.211 178.821 176.600 0.017 0.000 1.048 143 K CA 2.946 59.261 56.287 0.048 0.000 0.928 143 K CB -0.271 32.245 32.500 0.027 0.000 0.713 143 K HN -0.518 7.734 8.250 0.120 0.070 0.442 144 Q N -1.913 117.883 119.800 -0.008 0.000 2.050 144 Q HA -0.287 3.977 4.340 -0.127 0.000 0.202 144 Q C 2.650 178.620 176.000 -0.050 0.000 0.980 144 Q CA 2.619 58.359 55.803 -0.105 0.000 0.840 144 Q CB 0.034 28.608 28.738 -0.273 0.000 0.898 144 Q HN -0.137 7.970 8.270 0.022 0.176 0.424 145 L N -1.479 119.779 121.223 0.058 0.000 2.046 145 L HA -0.339 4.043 4.340 0.070 0.000 0.208 145 L C 2.621 179.529 176.870 0.064 0.000 1.077 145 L CA 3.044 57.940 54.840 0.093 0.000 0.747 145 L CB -0.419 41.753 42.059 0.188 0.000 0.896 145 L HN 0.338 8.573 8.230 0.115 0.064 0.432 146 K N -3.098 117.341 120.400 0.064 0.000 2.442 146 K HA -0.312 4.038 4.320 0.050 0.000 0.199 146 K C 1.655 178.266 176.600 0.018 0.000 1.044 146 K CA 2.122 58.435 56.287 0.043 0.000 0.941 146 K CB -0.509 32.015 32.500 0.039 0.000 0.759 146 K HN -0.061 8.239 8.250 0.084 0.000 0.472 147 K N -1.815 118.586 120.400 0.002 0.000 2.032 147 K HA -0.228 4.086 4.320 -0.010 0.000 0.209 147 K C 0.758 177.357 176.600 -0.001 0.000 1.048 147 K CA 2.252 58.533 56.287 -0.011 0.000 0.927 147 K CB 0.436 32.914 32.500 -0.037 0.000 0.712 147 K HN -0.780 7.396 8.250 -0.001 0.074 0.441 148 D N -5.022 115.382 120.400 0.006 0.000 2.848 148 D HA 0.151 4.798 4.640 0.012 0.000 0.303 148 D C -1.274 175.039 176.300 0.022 0.000 1.665 148 D CA 0.139 54.145 54.000 0.012 0.000 0.807 148 D CB 0.916 41.719 40.800 0.006 0.000 1.288 148 D HN -0.333 8.042 8.370 0.009 0.000 0.441 149 R N -4.217 116.304 120.500 0.034 0.000 3.891 149 R HA -0.526 3.933 4.340 0.072 -0.076 0.297 149 R C -1.314 175.015 176.300 0.048 0.000 1.226 149 R CA 1.913 58.044 56.100 0.051 0.000 0.848 149 R CB -2.190 28.140 30.300 0.051 0.000 1.224 149 R HN -0.046 8.245 8.270 0.034 0.000 0.530 150 R N 0.000 120.524 120.500 0.040 0.000 2.786 150 R HA 0.000 4.402 4.340 0.104 0.000 0.208 150 R CA 0.000 56.132 56.100 0.054 0.000 0.921 150 R CB 0.000 30.322 30.300 0.037 0.000 0.687 150 R HN 0.000 8.311 8.270 0.027 -0.024 0.535